1,3,4-thiadiazole-2-thiol

• ChemBase ID: 77587
• Molecular Formular: C2H2N2S2
• Molecular Mass: 118.18068
• Monoisotopic Mass: 117.96594007
• SMILES: s1c(nnc1)S
• Canonical SMILES: Sc1nncs1
• InChI: InChI=1S/C2H2N2S2/c5-2-4-3-1-6-2/h1H,(H,4,5)
• InChIKey: JLAMDELLBBZOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 1,3,4-thiadiazole-2-thiol
• Synonyms: 2-Mercapto-1,3,4-thiadiazole; 2-Sulphanyl-1,3,4-thiadiazole; 1,3,4-Thiadiazole-2-thiol; 1,3,4-Thiadiazole-2-thiol; 2-Mercapto-1,3,4-thiadiazole; 2-巯基-1,3,4-噻二唑

Database IDs

• CAS Number: 18686-82-3
• EC Number: 242-504-5
• MDL Number: MFCD00040404
• PubChem SID: 162042459
• PubChem CID: 3034302

CALCULATED PROPERTIES

• Acid pKa: 5.93215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39510122
• LogD (pH = 7.4): -0.63430935
• Log P: 0.5257491
• Molar Refractivity: 28.8723 cm^3
• Polarizability: 10.401177 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C; 142-144°C

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%